# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = CFe # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 4.519834679e+02 4.519834679e+02 nan nan 0.76 nan nan nan nan 4.114651847e+02 4.114651847e+02 nan nan 0.78 nan nan nan nan 3.744577110e+02 3.744577110e+02 nan nan 0.80 nan nan nan nan 3.406520256e+02 3.406520256e+02 nan nan 0.82 nan nan nan nan 3.097672801e+02 3.097672801e+02 nan nan 0.84 nan nan nan nan 2.815481557e+02 2.815481557e+02 nan nan 0.86 6.108823675e+02 6.108823675e+02 nan nan 2.557624679e+02 2.557624679e+02 nan nan 0.88 5.576838617e+02 5.576838617e+02 nan nan 2.321989978e+02 2.321989978e+02 nan nan 0.90 5.088887701e+02 5.088887701e+02 nan nan 2.106655287e+02 2.106655287e+02 nan nan 0.92 4.641410118e+02 4.641410118e+02 6.615182399e+02 6.615182399e+02 1.909870684e+02 1.909870684e+02 nan nan 0.94 4.231128929e+02 4.231128929e+02 6.079066738e+02 6.079066738e+02 1.730042413e+02 1.730042413e+02 6.316522469e+02 6.316522469e+02 0.96 3.855028824e+02 3.855028824e+02 5.583318672e+02 5.583318672e+02 1.565718338e+02 1.565718338e+02 5.813497566e+02 5.813497566e+02 0.98 3.510335565e+02 3.510335565e+02 5.125066335e+02 5.125066335e+02 1.415574784e+02 1.415574784e+02 5.347784861e+02 5.347784861e+02 1.00 3.194497007e+02 3.194497007e+02 4.701631395e+02 4.701631395e+02 1.278404635e+02 1.278404635e+02 4.916762376e+02 4.916762376e+02 1.02 2.905165567e+02 2.905165567e+02 4.310516739e+02 4.310516739e+02 1.153106581e+02 1.153106581e+02 4.517983423e+02 4.517983423e+02 1.04 2.640182046e+02 2.640182046e+02 3.949394892e+02 3.949394892e+02 1.038675381e+02 1.038675381e+02 4.149165451e+02 4.149165451e+02 1.06 2.397560701e+02 2.397560701e+02 3.616097144e+02 3.616097144e+02 9.341930679e+01 9.341930679e+01 3.808179573e+02 3.808179573e+02 1.08 2.175475468e+02 2.175475468e+02 3.308603325e+02 3.308603325e+02 8.388209920e+01 8.388209920e+01 3.493040729e+02 3.493040729e+02 1.10 1.972247263e+02 1.972247263e+02 3.025032200e+02 3.025032200e+02 7.517926239e+01 7.517926239e+01 3.201898451e+02 3.201898451e+02 1.12 1.786332267e+02 1.786332267e+02 2.763632454e+02 2.763632454e+02 6.724070439e+01 6.724070439e+01 2.933028190e+02 2.933028190e+02 1.14 1.616311135e+02 1.616311135e+02 2.522774221e+02 2.522774221e+02 6.000230510e+01 6.000230510e+01 2.684823175e+02 2.684823175e+02 1.16 1.460879046e+02 1.460879046e+02 2.300941129e+02 2.300941129e+02 5.340538302e+01 5.340538302e+01 2.455786775e+02 2.455786775e+02 1.18 1.318836537e+02 1.318836537e+02 2.096722838e+02 2.096722838e+02 4.739621237e+01 4.739621237e+01 2.244525321e+02 2.244525321e+02 1.20 1.189081069e+02 1.189081069e+02 1.908808034e+02 1.908808034e+02 4.192558573e+01 4.192558573e+01 2.049741387e+02 2.049741387e+02 1.22 1.070599249e+02 1.070599249e+02 1.735977863e+02 1.735977863e+02 3.694841754e+01 3.694841754e+01 1.870227469e+02 1.870227469e+02 1.24 9.624596764e+01 9.624596764e+01 1.577099761e+02 1.577099761e+02 3.242338467e+01 3.242338467e+01 1.704860075e+02 1.704860075e+02 1.26 8.638063580e+01 8.638063580e+01 1.431121683e+02 1.431121683e+02 2.831260030e+01 2.831260030e+01 1.552594163e+02 1.552594163e+02 1.28 7.738526459e+01 7.738526459e+01 1.297066686e+02 1.297066686e+02 2.458131786e+01 2.458131786e+01 1.412457949e+02 1.412457949e+02 1.30 6.918756608e+01 6.918756608e+01 1.174027852e+02 1.174027852e+02 2.119766208e+01 2.119766208e+01 1.283548020e+02 1.283548020e+02 1.32 6.172111611e+01 6.172111611e+01 1.061163542e+02 1.061163542e+02 1.813238460e+01 1.813238460e+01 1.165024769e+02 1.165024769e+02 1.34 5.492488227e+01 5.492488227e+01 9.576929419e+01 9.576929419e+01 1.535864168e+01 1.535864168e+01 1.056108115e+02 1.056108115e+02 1.36 4.874278977e+01 4.874278977e+01 8.628918971e+01 8.628918971e+01 1.285179178e+01 1.285179178e+01 9.560734888e+01 9.560734888e+01 1.38 4.312332218e+01 4.312332218e+01 7.760890195e+01 7.760890195e+01 1.058921139e+01 1.058921139e+01 8.642480838e+01 8.642480838e+01 1.40 3.801915425e+01 3.801915425e+01 6.966620397e+01 6.966620397e+01 8.550126961e+00 8.550126961e+00 7.800073402e+01 7.800073402e+01 1.42 3.338681422e+01 3.338681422e+01 6.240344002e+01 6.240344002e+01 6.715461814e+00 6.715461814e+00 7.027716579e+01 7.027716579e+01 1.44 2.918637336e+01 2.918637336e+01 5.576720698e+01 5.576720698e+01 5.067696270e+00 5.067696270e+00 6.320033203e+01 6.320033203e+01 1.46 2.538116049e+01 2.538116049e+01 4.970805681e+01 4.970805681e+01 3.590739975e+00 3.590739975e+00 5.672036186e+01 5.672036186e+01 1.48 2.193749946e+01 2.193749946e+01 4.418021853e+01 4.418021853e+01 2.269815189e+00 2.269815189e+00 5.079101615e+01 5.079101615e+01 1.50 1.882446779e+01 1.882446779e+01 3.914133875e+01 3.914133875e+01 1.091350046e+00 1.091350046e+00 4.536943627e+01 4.536943627e+01 1.52 1.601367479e+01 1.601367479e+01 3.455223945e+01 3.455223945e+01 4.288086376e-02 4.288086376e-02 4.041590915e+01 4.041590915e+01 1.54 1.347905747e+01 1.347905747e+01 3.037669199e+01 3.037669199e+01 -8.870373154e-01 -8.870373154e-01 3.589364789e+01 3.589364789e+01 1.56 1.119669294e+01 1.119669294e+01 2.658120639e+01 2.658120639e+01 -1.708912673e+00 -1.708912673e+00 3.176858696e+01 3.176858696e+01 1.58 9.144625928e+00 9.144625928e+00 2.313483480e+01 2.313483480e+01 -2.432391845e+00 -2.432391845e+00 2.800919083e+01 2.800919083e+01 1.60 7.302710094e+00 7.302710094e+00 2.000898838e+01 2.000898838e+01 -3.066328831e+00 -3.066328831e+00 2.458627557e+01 2.458627557e+01 1.62 5.652462202e+00 5.652462202e+00 1.717726665e+01 1.717726665e+01 -3.618848314e+00 -3.618848314e+00 2.147284223e+01 2.147284223e+01 1.64 4.176927960e+00 4.176927960e+00 1.461529861e+01 1.461529861e+01 -4.097403798e+00 -4.097403798e+00 1.864392155e+01 1.864392155e+01 1.66 2.860558666e+00 2.860558666e+00 1.230059478e+01 1.230059478e+01 -4.508831033e+00 -4.508831033e+00 1.607642912e+01 1.607642912e+01 1.68 1.689097748e+00 1.689097748e+00 1.021240944e+01 1.021240944e+01 -4.859397134e+00 -4.859397134e+00 1.374903031e+01 1.374903031e+01 1.70 6.494764245e-01 6.494764245e-01 8.331612544e+00 8.331612544e+00 -5.154845758e+00 -5.154845758e+00 1.164201451e+01 1.164201451e+01 1.72 -2.702822735e-01 -2.702822735e-01 6.640570514e+00 6.640570514e+00 -5.400438673e+00 -5.400438673e+00 9.737177870e+00 9.737177870e+00 1.74 -1.081151778e+00 -1.081151778e+00 5.123035421e+00 5.123035421e+00 -5.600994029e+00 -5.600994029e+00 8.017714148e+00 8.017714148e+00 1.76 -1.793183186e+00 -1.793183186e+00 3.764041966e+00 3.764041966e+00 -5.760921605e+00 -5.760921605e+00 6.468113047e+00 6.468113047e+00 1.78 -2.415579959e+00 -2.415579959e+00 2.549811756e+00 2.549811756e+00 -5.884255280e+00 -5.884255280e+00 5.074065613e+00 5.074065613e+00 1.80 -2.956766636e+00 -2.956766636e+00 1.467664371e+00 1.467664371e+00 -5.974682975e+00 -5.974682975e+00 3.822376185e+00 3.822376185e+00 1.82 -3.424452054e+00 -3.424452054e+00 5.059347766e-01 5.059347766e-01 -6.035574261e+00 -6.035574261e+00 2.700880496e+00 2.700880496e+00 1.84 -3.825687505e+00 -3.825687505e+00 -3.461033493e-01 -3.461033493e-01 -6.070005844e+00 -6.070005844e+00 1.698369506e+00 1.698369506e+00 1.86 -4.166920244e+00 -4.166920244e+00 -1.098308782e+00 -1.098308782e+00 -6.080785102e+00 -6.080785102e+00 8.045185792e-01 8.045185792e-01 1.88 -4.454042720e+00 -4.454042720e+00 -1.759738778e+00 -1.759738778e+00 -6.070471861e+00 -6.070471861e+00 9.821664903e-03 9.821664903e-03 1.90 -4.692437870e+00 -4.692437870e+00 -2.338710322e+00 -2.338710322e+00 -6.041398552e+00 -6.041398552e+00 -6.944698629e-01 -6.944698629e-01 1.92 -4.887020792e+00 -4.887020792e+00 -2.842856922e+00 -2.842856922e+00 -5.995688922e+00 -5.995688922e+00 -1.316404022e+00 -1.316404022e+00 1.94 -5.042277093e+00 -5.042277093e+00 -3.279181256e+00 -3.279181256e+00 -5.935275449e+00 -5.935275449e+00 -1.863380985e+00 -1.863380985e+00 1.96 -5.162298164e+00 -5.162298164e+00 -3.654103966e+00 -3.654103966e+00 -5.861915548e+00 -5.861915548e+00 -2.342202061e+00 -2.342202061e+00 1.98 -5.250813644e+00 -5.250813644e+00 -3.973508866e+00 -3.973508866e+00 -5.777204868e+00 -5.777204868e+00 -2.759115163e+00 -2.759115163e+00 2.00 -5.311221287e+00 -5.311221287e+00 -4.242784805e+00 -4.242784805e+00 -5.682597684e+00 -5.682597684e+00 -3.119856993e+00 -3.119856993e+00 2.02 -5.346614440e+00 -5.346614440e+00 -4.466864443e+00 -4.466864443e+00 -5.579416755e+00 -5.579416755e+00 -3.429692171e+00 -3.429692171e+00 2.04 -5.359807335e+00 -5.359807335e+00 -4.650260133e+00 -4.650260133e+00 -5.468860927e+00 -5.468860927e+00 -3.693449523e+00 -3.693449523e+00 2.06 -5.353358348e+00 -5.353358348e+00 -4.797097130e+00 -4.797097130e+00 -5.352024234e+00 -5.352024234e+00 -3.915555728e+00 -3.915555728e+00 2.08 -5.329591415e+00 -5.329591415e+00 -4.911144314e+00 -4.911144314e+00 -5.229904512e+00 -5.229904512e+00 -4.100066491e+00 -4.100066491e+00 2.10 -5.290615736e+00 -5.290615736e+00 -4.995842602e+00 -4.995842602e+00 -5.103413045e+00 -5.103413045e+00 -4.250695435e+00 -4.250695435e+00 2.12 -5.238343912e+00 -5.238343912e+00 -5.054331214e+00 -5.054331214e+00 -4.973382394e+00 -4.973382394e+00 -4.370840865e+00 -4.370840865e+00 2.14 -5.174508648e+00 -5.174508648e+00 -5.089471947e+00 -5.089471947e+00 -4.840571780e+00 -4.840571780e+00 -4.463610535e+00 -4.463610535e+00 2.16 -5.100678132e+00 -5.100678132e+00 -5.103871606e+00 -5.103871606e+00 -4.705669525e+00 -4.705669525e+00 -4.531844606e+00 -4.531844606e+00 2.18 -5.018270210e+00 -5.018270210e+00 -5.099902715e+00 -5.099902715e+00 -4.569292475e+00 -4.569292475e+00 -4.578136864e+00 -4.578136864e+00 2.20 -4.928565456e+00 -4.928565456e+00 -5.079722640e+00 -5.079722640e+00 -4.431983130e+00 -4.431983130e+00 -4.604854363e+00 -4.604854363e+00 2.22 -4.832719217e+00 -4.832719217e+00 -5.045291245e+00 -5.045291245e+00 -4.294206225e+00 -4.294206225e+00 -4.614155599e+00 -4.614155599e+00 2.24 -4.731772740e+00 -4.731772740e+00 -4.998387180e+00 -4.998387180e+00 -4.156347256e+00 -4.156347256e+00 -4.608007295e+00 -4.608007295e+00 2.26 -4.626663409e+00 -4.626663409e+00 -4.940622916e+00 -4.940622916e+00 -4.018715275e+00 -4.018715275e+00 -4.588199931e+00 -4.588199931e+00 2.28 -4.518234186e+00 -4.518234186e+00 -4.873458614e+00 -4.873458614e+00 -3.881551102e+00 -3.881551102e+00 -4.556362076e+00 -4.556362076e+00 2.30 -4.407242242e+00 -4.407242242e+00 -4.798214920e+00 -4.798214920e+00 -3.745040100e+00 -3.745040100e+00 -4.513973623e+00 -4.513973623e+00 2.32 -4.294366813e+00 -4.294366813e+00 -4.716084747e+00 -4.716084747e+00 -3.609326990e+00 -3.609326990e+00 -4.462377998e+00 -4.462377998e+00 2.34 -4.180216248e+00 -4.180216248e+00 -4.628144146e+00 -4.628144146e+00 -3.474529610e+00 -3.474529610e+00 -4.402793416e+00 -4.402793416e+00 2.36 -4.065334213e+00 -4.065334213e+00 -4.535362691e+00 -4.535362691e+00 -3.340998857e+00 -3.340998857e+00 -4.336323254e+00 -4.336323254e+00 2.38 -3.950205034e+00 -3.950205034e+00 -4.438639679e+00 -4.438639679e+00 -3.225304277e+00 -3.225304277e+00 -4.263965613e+00 -4.263965613e+00 2.40 -3.835258189e+00 -3.835258189e+00 -4.338803491e+00 -4.338803491e+00 -3.145068053e+00 -3.145068053e+00 -4.186622136e+00 -4.186622136e+00 2.42 -3.720872043e+00 -3.720872043e+00 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